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Title: Materials Data on Zr3PO2 by Materials Project

Abstract

Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing ZrP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Zr–P bond lengths are 2.60 Å. All Zr–O bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–O bond lengths are 2.32 Å. P3- is bonded to six equivalent Zr+2.33+ atoms to form PZr6 octahedra that share corners with six equivalent OZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O2- is bonded to six Zr+2.33+ atoms to form OZr6 octahedra that share corners with three equivalent PZr6 octahedra, corners with three equivalent OZr6 octahedra, edges with three equivalent PZr6 octahedra, and edges with nine equivalent OZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

Publication Date:
Other Number(s):
mp-15801
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr3PO2; O-P-Zr
OSTI Identifier:
1191391
DOI:
10.17188/1191391

Citation Formats

The Materials Project. Materials Data on Zr3PO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191391.
The Materials Project. Materials Data on Zr3PO2 by Materials Project. United States. doi:10.17188/1191391.
The Materials Project. 2020. "Materials Data on Zr3PO2 by Materials Project". United States. doi:10.17188/1191391. https://www.osti.gov/servlets/purl/1191391. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191391,
title = {Materials Data on Zr3PO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing ZrP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Zr–P bond lengths are 2.60 Å. All Zr–O bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–O bond lengths are 2.32 Å. P3- is bonded to six equivalent Zr+2.33+ atoms to form PZr6 octahedra that share corners with six equivalent OZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O2- is bonded to six Zr+2.33+ atoms to form OZr6 octahedra that share corners with three equivalent PZr6 octahedra, corners with three equivalent OZr6 octahedra, edges with three equivalent PZr6 octahedra, and edges with nine equivalent OZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1191391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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